8EDE
Crystal structure of covalent inhibitor 2-chloro-N'-(N-(4-chlorophenyl)-N-methylglycyl)acetohydrazide bound to Ubiquitin C-terminal Hydrolase-L1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-05-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 110.003, 110.003, 79.609 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.252 - 1.799 |
R-factor | 0.1946 |
Rwork | 0.193 |
R-free | 0.22670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2etl |
RMSD bond length | 0.008 |
RMSD bond angle | 0.834 |
Data reduction software | DENZO (721.3) |
Data scaling software | SCALEPACK (721.3) |
Phasing software | MOLREP (1.12_2829) |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.860 |
High resolution limit [Å] | 1.799 | 3.880 | 1.800 |
Rmerge | 0.147 | 0.071 | 2.229 |
Rmeas | 0.153 | 0.074 | 2.322 |
Rpim | 0.043 | 0.021 | 0.647 |
Number of reflections | 45890 | 4890 | 4521 |
<I/σ(I)> | 5.8 | ||
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 12.7 | 12.2 | 12.9 |
CC(1/2) | 0.998 | 0.617 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294.15 | 0.1M tri-Sodium citrate 2.4M Ammonium sulfate |